comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-29 06:35:39 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

mod in esp

Browse source
This commit is contained in:
Tjerk Straatsma 1998-07-15 18:07:51 +00:00
parent 75ff08d0b9
commit 6b7453f3fe
1 changed files with 14 additions and 0 deletions
Download patch file Download diff file Expand all files Collapse all files

14
doc/user/esp.tex
View file

@ -45,6 +45,20 @@ The van der Waals radius of an element can be specified by
where \verb+iatnum+ is the atomic number for which a van der Waals radius
of \verb+atrad+ in $nm$ will be used in the grid point determination.
Default values will be used for atoms not specified.
\item
The probe radius in nm determining the envelope around the molecule is
specified by
\begin{verbatim}
probe <real probe default 0.07>
\end{verbatim}
\item
The distance between atomic center and probe center can be multiplied
by a constant factor specified by
\begin{verbatim}
factor <real factor default 1.0>
\end{verbatim}
All grid points are discarded that lie within a distance
\verb-factor*(radius(i)+probe)- from any atom $i$.
\end{itemize}
\section{Constraints}